2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2-bromo-2-methylpropoxy)-2-methylpropanoate

C20H29Br2NO10 — CID 146634769

IUPAC2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2-bromo-2-methylpropoxy)-2-methylpropanoate
SMILESCC(C)(Br)COCC(C)(COC(=O)C(C)(C)Br)C(=O)OCCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H29Br2NO10/c1-18(2,21)10-29-11-20(5,12-32-15(26)19(3,4)22)16(27)30-8-9-31-17(28)33-23-13(24)6-7-14(23)25/h6-12H2,1-5H3
InChIKeyOEJXMUXEHZPGRD-UHFFFAOYSA-N
MW603.26 g/mol
LogP2.66
Rot. Bonds12

About 2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2-bromo-2-methylpropoxy)-2-methylpropanoate

2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2-bromo-2-methylpropoxy)-2-methylpropanoate (PubChem CID 146634769) has the molecular formula C20H29Br2NO10 and a molecular weight of 603.26 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2-bromo-2-methylpropoxy)-2-methylpropanoate.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2-bromo-2-methylpropoxy)-2-methylpropanoate
PubChem CID146634769
Molecular FormulaC20H29Br2NO10
Molecular Weight603.26 g/mol
Exact Mass601.02
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2-bromo-2-methylpropoxy)-2-methylpropanoate
SMILESCC(C)(Br)COCC(C)(COC(=O)C(C)(C)Br)C(=O)OCCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H29Br2NO10/c1-18(2,21)10-29-11-20(5,12-32-15(26)19(3,4)22)16(27)30-8-9-31-17(28)33-23-13(24)6-7-14(23)25/h6-12H2,1-5H3
InChIKeyOEJXMUXEHZPGRD-UHFFFAOYSA-N
XLogP2.66
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2-bromo-2-methylpropoxy)-2-methylpropanoate
CID 146634815
2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate
CID 123472553
(2,5-dioxopyrrolidin-1-yl) 2-methoxyethyl carbonate
CID 59130156
2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-methylprop-2-enoate
CID 102051298
2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 122429871
(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxypropoxymethyl]-3-methoxy-2-(methoxymethyl)propoxy]propyl carbonate
CID 122473983
(2,5-dioxopyrrolidin-1-yl) 2-phenylethyl carbonate
CID 15927737
(2,5-dioxopyrrolidin-1-yl) 4-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-5-oxopentanoate
CID 88899219
(2,5-dioxopyrrolidin-1-yl) 2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethylsulfinyl]ethyl carbonate
CID 175094231
3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxypropyl 2-methylpropanoate
CID 87715576
(2,5-dioxopyrrolidin-1-yl) 3-dodecoxypropyl carbonate
CID 175366998
2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 10632308

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2-bromo-2-methylpropoxy)-2-methylpropanoate?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2-bromo-2-methylpropoxy)-2-methylpropanoate (CID 146634769) is 2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2-bromo-2-methylpropoxy)-2-methylpropanoate.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2-bromo-2-methylpropoxy)-2-methylpropanoate?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2-bromo-2-methylpropoxy)-2-methylpropanoate is CC(C)(Br)COCC(C)(COC(=O)C(C)(C)Br)C(=O)OCCOC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2-bromo-2-methylpropoxy)-2-methylpropanoate?
The InChIKey is OEJXMUXEHZPGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Br2NO10/c1-18(2,21)10-29-11-20(5,12-32-15(26)19(3,4)22)16(27)30-8-9-31-17(28)33-23-13(24)6-7-14(23)25/h6-12H2,1-5H3.
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2-bromo-2-methylpropoxy)-2-methylpropanoate?
2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2-bromo-2-methylpropoxy)-2-methylpropanoate has a molecular weight of 603.26 g/mol, XLogP of 2.66, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2-bromo-2-methylpropoxy)-2-methylpropanoate is sourced from PubChem (CID 146634769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).